1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride

C19H15ClN2O2S — CID 50879965

IUPAC1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESCc1cc(-c2nc3ccccc3s2)ccc1N1CC(C(=O)Cl)CC1=O
InChIInChI=1S/C19H15ClN2O2S/c1-11-8-12(19-21-14-4-2-3-5-16(14)25-19)6-7-15(11)22-10-13(18(20)24)9-17(22)23/h2-8,13H,9-10H2,1H3
InChIKeyRKNGZFYDJFYMCW-UHFFFAOYSA-N
MW370.86 g/mol
LogP4.39
Rot. Bonds3

About 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride

1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 50879965) has the molecular formula C19H15ClN2O2S and a molecular weight of 370.86 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID50879965
Molecular FormulaC19H15ClN2O2S
Molecular Weight370.86 g/mol
Exact Mass370.05
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESCc1cc(-c2nc3ccccc3s2)ccc1N1CC(C(=O)Cl)CC1=O
InChIInChI=1S/C19H15ClN2O2S/c1-11-8-12(19-21-14-4-2-3-5-16(14)25-19)6-7-15(11)22-10-13(18(20)24)9-17(22)23/h2-8,13H,9-10H2,1H3
InChIKeyRKNGZFYDJFYMCW-UHFFFAOYSA-N
XLogP4.39
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94077666
1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879989
(3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94077557
(3R)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94077556
(3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068376
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438143
methyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate
CID 94068380
(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068392
(3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94675569
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 46951731
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351076

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride (CID 50879965) is 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride is Cc1cc(-c2nc3ccccc3s2)ccc1N1CC(C(=O)Cl)CC1=O.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is RKNGZFYDJFYMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2S/c1-11-8-12(19-21-14-4-2-3-5-16(14)25-19)6-7-15(11)22-10-13(18(20)24)9-17(22)23/h2-8,13H,9-10H2,1H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride?
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 370.86 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 50879965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).